AMS 2021.101 r94406 2021-05-14 2025-09-15T15:34:01.000 GEOMETRY OPTIMIZATION DFT PBEc PBEx PBEc PBEx 527.766858 AuxInfo=1/1/N:2;3;4;5;9;10;11;13;16;14;7;1;8/rA:17nTcClClClClHOTcClClClHClO3HO3H/rB:;s1;s1;s1;;s1;s2s7;s1;s8;s8;;s8;s8s12;s14;s1s6;s16;/rC:3.0837,3.7888,8.5412;4.0993,1.5912,4.68;2.1356,5.9692,8.294;1.0336,2.838,7.7181;4.896,4.722,9.7897;1.0857,3.4549,10.2483;3.9531,3.7991,6.9417;4.8218,3.788,5.3419;3.8071,1.5931,9.2056;6.8731,2.8394,6.1643;3.008,4.7186,4.0934;6.8175,3.4493,3.6327;5.7682,5.9694,5.5866;5.9047,3.7223,3.3847;5.5387,2.9221,2.9437;1.9993,3.7241,10.4976;2.3618,2.9217,10.9377;/R:/0/N:2,10,11,13,3,4,5,9,14,16,7,8,1/E:(1,2,3,4,5,6,7,8)(9,10)(12,13)/CRV:9.3,10.3,12.6,13.6 Unrestricted Restricted 0.00000 1.0E-08 1000 conjugate-gradient 78.39000 1.93000 1 3 996.80054247 2388.05914685 Water DFT PW92 == Not Default == UNrestricted Restricted Point Charge Nuclei Frozen Orbital(s) Task GeometryOptimization System Atoms Tc 3.140457138946041 3.894504711622248 8.558409737597692 adf.R=1.967 Cl 4.18371294034283 1.601905184870717 4.683786774081376 adf.R=2.05 Cl 2.231978947628737 6.085394590007627 8.494000148083428 adf.R=2.05 Cl 0.9667295651200127 3.041106611239969 7.81435700913564 adf.R=2.05 Cl 4.96529031917798 4.661905579124844 9.861084485829341 adf.R=2.05 H 1.174992322233411 3.364689764024402 9.986128702925587 adf.R=1.30 O 3.952680998890716 3.927773917850355 6.941291109076677 adf.R=1.72 Tc 4.764881849601435 3.892296307458176 5.324345473983743 adf.R=1.967 Cl 3.722053142645199 1.605046792442868 9.20132315441499 adf.R=2.05 Cl 6.939989338484616 3.04121157064351 6.067032651481396 adf.R=2.05 Cl 2.939646050107624 4.659306038918338 4.021855089479077 adf.R=2.05 H 6.728762602344761 3.367122546663912 3.8955231692435 adf.R=1.30 Cl 5.673065513774648 6.083325106528049 5.386167119491608 adf.R=2.05 O 5.919720985229858 3.588604745970158 3.357664599134181 adf.R=1.72 H 5.477083156886576 2.701459157242145 3.26400017389883 adf.R=1.30 O 1.981922708252382 3.59133725618352 10.52454021938487 adf.R=1.72 H 2.424105833577308 2.704160119209152 10.61901876071332 adf.R=1.30 End Charge -2 BondOrders 1 3 1.0 1 4 1.0 1 5 1.0 1 7 1.0 1 9 1.0 1 16 1.0 6 16 1.0 8 2 1.0 8 7 1.0 8 10 1.0 8 11 1.0 8 13 1.0 8 14 1.0 12 14 1.0 14 15 1.0 16 17 1.0 End End Engine ADF Basis Type TZP Core Small End SpinPolarization 0 XC GGA PBE End Unrestricted Yes Solvation Surf Delley Solv name=Water cav0=0.0 cav1=0.0067639 Charged method=CONJ C-Mat POT SCF VAR ALL CSMRSP End NumericalQuality Good EndEngine NOSYM -2 0 SCF CONVERGED 527.766858 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24.395852 24.632708 25.232073 26.431986 26.611422 26.756048 27.893987 28.463973 28.836392 28.970771 29.091364 29.698257 29.976483 30.548417 31.181517 31.724624 32.194006 34.208489 34.256174 34.431287 34.754647 36.079829 36.216733 36.609639 36.924495 39.559920 40.014844 40.134777 40.702172 40.887192 43.569329 43.688923 43.857802 46.290884 46.416265 47.132266 47.842164 48.313898 49.171542 49.604918 49.984358 50.005344 50.267813 50.623474 50.894869 50.956599 51.640727 51.771019 52.242865 52.774997 53.183603 53.251360 53.998075 54.450943 54.488421 54.558232 55.548853 56.387533 56.884012 58.104772 58.240768 58.286664 58.409170 58.507009 60.014772 60.181277 64.380697 64.472833 65.250319 66.121795 69.047853 70.270774 70.317311 72.067613 72.151546 73.377422 73.804310 74.534067 74.605445 77.009954 77.099439 81.195519 89.091701 89.234694 89.720192 90.160872 101.954950 105.344910 126.704041 128.999445 134.344598 136.140201 139.245054 139.978912 140.142840 141.020167 142.723840 143.520542 144.233420 150.750922 153.628020 153.941946 181.477252 417.272396 417.286514 422.682681 422.738377 423.063485 424.115253 425.290504 425.374250 465.107817 465.269034 465.656706 465.737067 466.079369 466.211470 467.440073 470.648791 470.837947 471.850076 473.357805 473.397537 475.432044 476.930990 477.157810 478.086284 478.278006 478.461024 479.670768 481.678267 484.178929 484.650372 486.288207 489.515111 942.814175 969.020585 969.449123 A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B B -3.28806538 -89.472859 -2 GEOMETRY CONVERGED 0.00000000176448 0.00008951140496 0.00003487174869 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Tc Cl Cl Cl Cl H O Tc Cl Cl Cl H Cl O H O H 1.2251 -0.5005 -0.4911 -0.5000 -0.4894 0.3665 -0.7369 1.2251 -0.5005 -0.5000 -0.4894 0.3665 -0.4911 -0.6083 0.3662 -0.6084 0.3662 -1.7551 0.0615 -0.0739 -0.0618 -0.0734 -0.0024 -0.0000 1.7551 -0.0615 0.0617 0.0734 0.0024 0.0739 -0.0102 0.0024 0.0102 -0.0024 A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B A B 1.0581 1.0881 1.9949 1.9959 1.9955 1.9945 1.9960 1.9951 1.9955 1.9945 0.2726 0.2749 0.9728 0.9728 1.0881 1.0581 1.9959 1.9949 1.9951 1.9960 1.9945 1.9955 0.2749 0.2725 1.9945 1.9955 0.9276 0.9277 0.2753 0.2730 0.9277 0.9276 0.2729 0.2752 3.1642 3.1965 5.7701 5.7124 5.7021 5.7719 5.7118 5.7698 5.7015 5.7708 0.0430 0.0431 2.3660 2.3660 3.1965 3.1642 5.7124 5.7701 5.7698 5.7119 5.7708 5.7014 0.0431 0.0430 5.7719 5.7021 2.3508 2.3621 0.0428 0.0428 2.3621 2.3508 0.0428 0.0429 1.7875 3.4804 0.0160 0.0112 0.0111 0.0161 0.0112 0.0160 0.0111 0.0161 0.0000 0.0000 0.0297 0.0297 3.4804 1.7875 0.0112 0.0160 0.0160 0.0112 0.0161 0.0111 0.0000 0.0000 0.0161 0.0111 0.0206 0.0195 0.0000 0.0000 0.0195 0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -23.939 1.00 43 A 94.61 1.25 1.12 1.03 1 1 1 1 S D:xz D:xz D:z2 -24.020 -6.613 -6.613 -6.613 2.00 1.00 1.00 1.00 15 2 1 2 O Tc Tc Tc -19.383 1.00 44 A 28.43 26.71 20.17 19.03 1.49 2 2 2 2 2 S S S S S -20.730 -20.730 -20.730 -20.730 -5.052 2.00 2.00 2.00 2.00 2.00 8 3 9 10 2 Cl Cl Cl Cl Tc -19.317 1.00 45 A 29.23 27.54 19.43 18.36 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 5 7 6 4 Cl Cl Cl Cl -19.069 1.00 46 A 51.30 44.69 1.03 1.02 2 2 1 2 S S D:x2-y2 S -20.730 -20.730 -6.613 -20.730 2.00 2.00 1.00 2.00 8 3 2 10 Cl Cl Tc Cl -19.018 1.00 47 A 35.05 34.55 17.21 7.17 3.06 1.09 2 2 2 2 2 2 S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 7 5 9 3 8 10 Cl Cl Cl Cl Cl Cl -19.009 1.00 48 A 27.70 16.78 15.33 14.11 14.08 9.24 1.48 2 2 2 2 2 2 2 S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 9 5 3 10 8 7 4 Cl Cl Cl Cl Cl Cl Cl -18.996 1.00 49 A 59.95 31.75 2.49 2.36 1.40 2 2 2 2 2 S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 10 9 3 7 6 Cl Cl Cl Cl Cl -18.953 1.00 50 A 42.78 21.43 16.20 15.68 2.25 2 2 2 2 2 S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 6 7 5 4 10 Cl Cl Cl Cl Cl -18.933 1.00 51 A 62.01 33.80 1.57 2 2 2 S S S -20.730 -20.730 -20.730 2.00 2.00 2.00 4 6 7 Cl Cl Cl -14.076 1.00 52 A 44.32 12.87 12.29 12.28 7.54 2.26 2.25 1 1 1 1 1 2 2 P:x P:z S S P:y S S -9.089 -9.089 -6.493 -6.493 -9.089 2.471 2.471 1.33 1.33 1.00 1.00 1.33 0.00 0.00 16 16 12 13 16 12 13 O O H H O H H -14.065 1.00 53 A 44.32 12.94 12.29 12.29 7.75 2.27 2.27 1 1 1 1 1 2 2 P:x P:z S S P:y S S -9.089 -9.089 -6.493 -6.493 -9.089 2.471 2.471 1.33 1.33 1.00 1.00 1.33 0.00 0.00 17 17 11 14 17 11 14 O O H H O H H -12.339 1.00 54 A 34.38 10.52 7.12 6.43 5.50 4.88 4.87 3.89 3.84 3.48 3.06 2.68 -1.17 -1.02 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:z P:x D:xz D:z2 D:xz P:z D:z2 P:z P:x P:y P:x P:y S S -9.089 -9.089 -6.613 -6.613 -6.613 -9.089 -6.613 -9.089 -9.089 -9.089 -9.089 -9.089 -5.052 -5.052 1.33 1.33 1.00 1.00 1.00 1.33 1.00 1.33 1.33 1.33 1.33 1.33 2.00 2.00 15 15 2 2 1 16 1 17 16 16 17 17 1 2 O O Tc Tc Tc O Tc O O O O O Tc Tc -11.260 1.00 55 A 20.85 20.05 10.54 9.39 5.89 4.88 3.50 3.35 1.61 1.59 1.56 1.54 1.15 1.12 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:z P:z S S S S S S D:yz P:y D:z2 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -24.020 -24.020 -6.493 -6.493 -6.493 -6.493 -6.613 -9.089 -6.613 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 17 16 17 16 17 16 17 16 11 14 12 13 2 15 1 O O O O O O O O H H H H Tc O Tc -10.820 1.00 56 A 22.02 21.83 15.95 5.88 5.04 3.79 3.78 1.68 1.65 1.58 1.54 1.51 1.47 1.14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:x S S P:x D:xz S S S S D:yz -9.089 -9.089 -9.089 -9.089 -9.089 -24.020 -24.020 -9.089 -6.613 -6.493 -6.493 -6.493 -6.493 -6.613 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.33 1.00 1.00 1.00 1.00 1.00 1.00 16 17 15 17 16 17 16 15 2 14 13 11 12 2 O O O O O O O O Tc H H H H Tc -10.100 1.00 57 A 48.97 13.12 7.27 7.23 4.23 3.97 2.18 1.54 1.42 1.24 1 1 1 1 1 1 1 2 1 2 P:y D:yz P:z D:yz P:z D:xy D:xy P:z P:x P:z -9.089 -6.613 -9.089 -6.613 -9.089 -6.613 -6.613 -8.622 -9.089 -8.622 1.33 1.00 1.33 1.00 1.33 1.00 1.00 1.67 1.33 1.67 15 2 16 1 17 2 1 3 16 7 O Tc O Tc O Tc Tc Cl O Cl -10.019 1.00 58 A 51.37 10.45 9.76 5.54 4.83 3.21 2.59 1.69 1.68 1.51 1.36 1.00 1 1 1 1 1 1 1 2 1 2 2 2 P:x D:z2 P:z D:z2 D:xz D:x2-y2 D:xz P:z D:x2-y2 P:z P:z P:z -9.089 -6.613 -9.089 -6.613 -6.613 -6.613 -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.67 1.00 1.67 1.67 1.67 15 2 15 1 2 2 1 9 1 8 6 5 O Tc O Tc Tc Tc Tc Cl Tc Cl Cl Cl -9.440 1.00 59 A 13.42 12.25 11.18 6.82 5.39 5.33 5.09 4.97 3.53 2.87 2.83 1.94 1.92 1.82 1.71 1.60 1.60 1.31 1.02 1 2 2 2 1 2 2 1 2 2 1 2 2 2 3 1 1 1 1 P:z P:y P:x P:y P:z S P:x P:y P:z P:x D:xz P:y P:z P:y S P:y D:z2 P:y P:x -9.089 -8.622 -8.622 -8.622 -9.089 -5.052 -8.622 -9.089 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 0.762 -9.089 -6.613 -9.089 -9.089 1.33 1.67 1.67 1.67 1.33 2.00 1.67 1.33 1.67 1.67 1.00 1.67 1.67 1.67 0.00 1.33 1.00 1.33 1.33 16 3 8 10 17 2 9 16 8 3 2 8 9 9 2 15 2 17 16 O Cl Cl Cl O Tc Cl O Cl Cl Tc Cl Cl Cl Tc O Tc O O -9.364 1.00 60 A 29.19 13.66 9.50 6.12 5.34 4.79 4.15 3.89 2.24 2.10 1.79 1.15 1.14 1.10 1 1 1 2 1 1 2 2 2 1 2 2 1 1 P:z P:y P:y P:y P:z P:y P:x P:z P:x P:x S P:y S D:yz -9.089 -9.089 -9.089 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -9.089 -5.052 -8.622 -24.020 -6.613 1.33 1.33 1.33 1.67 1.33 1.33 1.67 1.67 1.67 1.33 2.00 1.67 2.00 1.00 17 17 15 7 16 16 5 5 7 17 1 4 17 2 O O O Cl O O Cl Cl Cl O Tc Cl O Tc -9.336 1.00 61 A 16.32 14.58 12.23 11.44 10.26 7.39 4.61 4.32 3.45 2.35 2.13 1.95 1.43 1.21 1.03 1 1 2 2 2 2 1 2 1 2 2 2 2 2 2 D:xy D:x2-y2 P:y P:y P:x P:x D:yz P:z D:xz P:x P:y P:y P:z P:x P:z -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 2 2 3 10 8 9 2 9 2 10 8 9 3 3 8 Tc Tc Cl Cl Cl Cl Tc Cl Tc Cl Cl Cl Cl Cl Cl -9.233 1.00 62 A 14.54 6.75 5.77 5.77 5.52 5.49 4.64 4.52 3.60 3.08 2.93 2.79 2.66 2.65 2.30 2.17 1.92 1.86 1.84 1.74 1.64 1.35 1.19 1.17 1.05 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 1 2 2 2 2 1 2 2 1 2 P:z P:y P:y P:x P:y P:y D:xz P:x D:xz S P:x P:y P:z P:z D:z2 D:z2 P:y P:x P:x P:x P:z P:y P:y P:x P:z -9.089 -8.622 -9.089 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -5.052 -8.622 -9.089 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -9.089 -8.622 1.33 1.67 1.33 1.67 1.67 1.67 1.00 1.67 1.00 2.00 1.67 1.33 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.33 1.67 16 4 16 5 7 10 1 6 2 1 9 15 6 9 1 2 3 8 4 10 15 5 6 16 3 O Cl O Cl Cl Cl Tc Cl Tc Tc Cl O Cl Cl Tc Tc Cl Cl Cl Cl O Cl Cl O Cl -9.061 1.00 63 A 14.18 13.00 12.83 12.35 11.81 8.05 4.83 4.23 2.84 2.69 2.43 2.18 1.58 1.27 1.20 1 2 1 2 2 2 2 1 1 2 2 2 2 2 2 D:xy P:y D:x2-y2 P:y P:x P:x P:z D:yz D:xz P:x P:y P:y P:z P:z P:x -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1 7 1 4 5 6 6 1 1 4 5 6 7 5 7 Tc Cl Tc Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl -8.910 1.00 64 A 12.79 9.49 9.37 8.38 5.17 4.98 4.91 3.85 3.59 2.50 2.25 2.07 1.91 1.89 1.67 1.63 1.56 1.38 1.35 1.33 1.33 1.24 1.20 1.19 1 1 1 2 2 2 2 2 2 2 1 1 2 2 1 1 2 1 2 2 1 2 1 2 P:z P:z P:z P:y P:x P:x P:y P:y P:z P:z D:xz P:y P:x P:x P:x D:z2 P:z P:x P:y P:y P:x P:y P:y P:x -9.089 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -9.089 -8.622 -8.622 -9.089 -6.613 -8.622 -9.089 -8.622 -8.622 -9.089 -8.622 -9.089 -8.622 1.33 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.33 1.67 1.67 1.33 1.00 1.67 1.33 1.67 1.67 1.33 1.67 1.33 1.67 17 15 16 4 6 5 7 10 6 7 1 17 9 4 17 1 9 15 3 6 16 5 16 8 O O O Cl Cl Cl Cl Cl Cl Cl Tc O Cl Cl O Tc Cl O Cl Cl O Cl O Cl -8.773 1.00 65 A 17.35 14.43 11.63 11.61 9.96 8.90 4.83 3.39 3.23 2.74 2.29 2.13 1.99 1.61 1.03 1 1 2 2 2 2 1 2 1 2 2 2 2 2 1 D:x2-y2 D:xy P:y P:y P:x P:x D:yz P:z D:xz P:z P:x P:x P:y P:y D:z2 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.00 2 2 9 8 10 3 2 3 2 10 8 9 3 10 2 Tc Tc Cl Cl Cl Cl Tc Cl Tc Cl Cl Cl Cl Cl Tc -8.256 1.00 66 A 15.70 15.27 12.13 11.78 9.75 8.29 4.17 3.30 2.87 2.82 2.63 2.55 2.12 1.99 2 2 2 2 1 1 2 2 2 2 2 1 2 1 P:y P:y P:x P:x D:x2-y2 D:xy P:z P:z P:y P:x P:y D:yz P:x D:xz -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.00 5 6 7 4 1 1 7 4 7 5 4 1 6 1 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Tc Cl Tc -8.056 1.00 67 A 18.30 18.26 11.32 10.87 10.39 5.98 4.49 4.10 2.89 2.30 1.28 2 2 2 2 2 2 2 1 2 1 1 P:y P:y P:y P:y P:x P:x P:z D:z2 P:x D:xz D:x2-y2 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -1.119 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 0.00 1.00 1.00 10 3 8 9 9 8 8 2 2 2 2 Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -7.924 1.00 68 A 19.72 19.52 12.17 11.44 10.71 7.36 3.87 2.55 2.21 1.49 1.23 2 2 2 2 2 2 2 2 1 2 1 P:y P:y P:y P:y P:x P:x P:z P:x D:z2 P:z D:xz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -6.613 -8.622 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1.00 1.67 1.00 4 7 5 6 6 5 5 1 1 6 1 Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Tc -7.889 1.00 69 A 17.42 15.78 10.04 9.18 7.04 6.95 5.03 4.52 3.88 3.06 2.92 2.90 2.24 2.24 2 2 2 2 2 2 2 1 2 1 1 2 2 2 P:x P:x P:y P:y P:x P:x P:z P:y P:z D:yz P:z P:y P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -6.613 -9.089 -1.119 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.00 1.33 0.00 1.67 1.67 9 8 10 3 3 10 10 16 3 2 16 2 8 9 Cl Cl Cl Cl Cl Cl Cl O Cl Tc O Tc Cl Cl -7.799 1.00 70 A 17.56 17.56 11.11 10.68 8.61 6.92 4.52 4.01 3.55 3.15 2.64 2.20 2.08 1.44 2 2 2 2 2 2 2 2 2 1 2 2 1 1 P:x P:x P:y P:y P:x P:x P:z P:z P:z P:y P:y P:z P:z D:yz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -1.119 -8.622 -9.089 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.00 1.67 1.33 1.00 5 6 4 7 4 7 7 4 6 17 1 5 17 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl O Tc Cl O Tc -7.359 1.00 71 A 16.08 12.63 7.32 6.75 5.97 5.64 5.42 4.79 4.23 3.04 2.81 2.50 2.37 1.87 1.72 1.55 1.53 1.48 1.36 1.27 1.19 1.04 2 2 2 2 1 2 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 P:z P:z P:x P:z D:z2 P:z D:z2 P:x P:z D:xz D:xz P:z P:x D:x2-y2 D:x2-y2 P:x P:z P:x P:y P:z P:y P:y -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.00 1.00 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 9 6 8 5 2 8 1 5 7 2 1 3 3 2 1 7 4 6 10 10 8 9 Cl Cl Cl Cl Tc Cl Tc Cl Cl Tc Tc Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl -7.278 1.00 72 A 15.51 13.25 12.41 10.26 8.58 5.18 4.51 3.24 2.67 2.64 2.44 2.27 2.17 2.01 2.00 1.39 1.19 1.19 1.12 1.10 2 2 2 2 2 2 2 2 2 1 2 2 2 2 1 2 2 2 1 2 P:z P:z P:z P:z P:z P:x P:x P:x P:z P:z P:x P:z P:z P:z P:z P:x P:x P:y P:y P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -1.119 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -9.089 -1.119 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 0.00 1.67 1.67 1.33 1.67 1.67 1.67 1.33 0.00 10 8 5 7 9 10 7 9 3 17 3 2 6 4 16 5 6 3 17 1 Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Tc Cl Cl O Cl Cl Cl O Tc -7.266 1.00 73 A 18.02 16.77 8.02 7.17 5.49 5.16 4.90 4.49 3.58 3.19 2.98 2.39 2.30 2.07 1.87 1.71 1.50 1.29 1.03 2 2 1 1 2 2 2 2 2 2 2 1 1 1 2 1 2 1 2 P:z P:z D:yz D:yz P:x P:z P:z P:z P:x P:x P:z D:xy P:y D:xy P:x P:z P:x P:y P:y -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -9.089 -6.613 -8.622 -9.089 -8.622 -9.089 -8.622 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.33 1.00 1.67 1.33 1.67 1.33 1.67 3 4 2 1 4 6 10 7 10 3 8 2 16 1 6 16 8 17 10 Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Tc O Tc Cl O Cl O Cl -6.997 1.00 74 A 16.13 11.81 9.99 7.94 6.73 6.62 5.78 4.86 4.32 3.19 2.85 2.79 2.62 2.25 2.23 1.82 1.79 1.65 1.30 1.10 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x P:z P:x P:z P:z P:x P:z P:x P:x 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-8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 9 8 9 3 15 4 7 3 6 10 3 8 4 Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl -6.782 1.00 77 A 24.08 17.44 15.39 13.70 7.96 7.47 5.74 4.28 1.11 2 2 2 2 2 2 2 2 2 P:z P:x P:z P:x P:x P:y P:x P:y P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 3 9 10 8 10 8 3 9 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.758 1.00 78 A 19.21 16.38 16.24 9.24 8.16 7.04 5.55 5.27 3.53 1.73 1.58 1.38 1.02 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:z P:x P:y P:y P:y P:z P:y P:x P:z P:z P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 3 9 10 8 10 9 5 3 7 7 8 9 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.745 1.00 79 A 25.16 8.35 7.97 7.63 6.38 5.83 5.37 4.83 4.77 3.79 2.60 2.33 1.88 1.87 1.76 1.52 1.50 1.29 1.01 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 1 P:z P:y P:y P:z P:x P:z P:z P:z P:y P:y P:z P:y P:x P:z P:x P:x P:y P:y P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 10 9 8 6 10 8 9 7 3 15 5 10 6 4 4 5 5 6 15 Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl O -6.711 1.00 80 A 33.31 16.17 14.26 9.07 7.49 3.26 3.14 2.53 2.21 1.64 1.07 2 2 2 2 2 2 2 2 2 2 1 P:z P:z P:x P:z P:z P:z P:x P:x P:y P:z P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 4 6 6 7 5 9 5 4 5 8 15 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O -6.694 1.00 81 A 21.64 16.93 12.19 10.74 9.83 7.89 6.70 4.87 3.15 1.47 2 2 2 2 2 2 2 2 2 2 P:x P:x P:y P:x P:y P:z P:z P:x P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 4 7 5 5 6 6 7 6 5 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.676 1.00 82 A 21.57 21.33 13.24 13.19 11.61 7.43 5.70 1.12 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 5 4 7 7 4 4 7 Cl Cl Cl Cl Cl Cl Cl Cl -6.261 1.00 83 A 22.69 19.19 17.54 14.91 5.11 3.99 3.93 3.90 3.42 2.47 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:z P:z P:y P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 9 8 10 3 10 3 3 10 9 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.148 1.00 84 A 22.84 18.89 17.87 14.58 5.27 4.00 3.97 3.90 3.49 2.42 1.00 2 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:z P:y P:z P:y P:x P:x P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 5 4 7 4 4 7 7 6 5 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.389 1.00 85 A 24.11 20.81 9.43 7.93 7.16 6.34 6.23 5.13 2.15 1.91 1.86 1.42 1.28 1.23 1.11 1 1 2 2 2 2 1 1 2 2 2 2 2 2 1 D:x2-y2 D:xy P:y P:y P:x P:x D:yz D:xz P:z P:y P:z P:y P:x P:x D:z2 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 2 2 9 8 10 3 2 2 10 10 3 3 8 9 2 Tc Tc Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Tc -5.155 1.00 86 A 23.30 13.02 7.86 7.66 6.89 5.39 4.27 4.24 3.63 3.55 3.36 2.60 2.55 2.49 1.41 1.16 1.06 1 1 1 1 2 2 1 2 2 2 2 2 1 1 2 2 1 D:z2 D:xz D:z2 D:x2-y2 P:z P:x D:xz P:z P:z P:z P:z P:x D:x2-y2 P:x P:z P:x D:yz -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -9.089 -8.622 -8.622 -6.613 1.00 1.00 1.00 1.00 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.33 1.67 1.67 1.00 2 2 1 2 8 9 1 5 9 6 10 6 1 15 3 3 2 Tc Tc Tc Tc Cl Cl Tc Cl Cl Cl Cl Cl Tc O Cl Cl Tc -5.136 1.00 87 A 34.56 11.57 10.05 6.93 4.98 3.41 3.35 3.25 2.99 2.57 2.16 2.03 1.54 1.26 1.21 1.18 1.03 1 1 1 2 2 1 2 1 2 2 2 2 2 2 2 2 2 D:yz D:yz D:xy P:z P:z D:xy P:z P:y P:z P:z P:x P:x P:z P:x P:y P:y P:x -6.613 -6.613 -6.613 -8.622 -8.622 -6.613 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.67 1.67 1.00 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 2 1 2 10 4 1 3 15 7 8 3 9 9 7 10 3 4 Tc Tc Tc Cl Cl Tc Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl -4.055 0.00 88 A 32.08 27.80 8.12 7.00 5.60 4.91 4.22 3.86 1.59 -1.33 1.25 -1.20 1.15 1.12 1 1 1 1 2 2 2 2 1 2 2 2 2 2 D:x2-y2 D:xy D:yz D:xz P:y P:y P:x P:x D:z2 D:x2-y2 P:z D:xy P:z P:y -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 3.846 -8.622 3.846 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.00 0.00 1.67 0.00 1.67 1.67 1 1 1 1 6 5 4 7 1 1 4 1 7 4 Tc Tc Tc Tc Cl Cl Cl Cl Tc Tc Cl Tc Cl Cl -3.418 0.00 89 A 28.26 16.24 15.86 9.82 6.95 4.56 3.59 2.32 2.19 2.04 2.03 -1.12 1 1 1 1 1 1 1 1 2 1 2 2 D:z2 D:xz P:x D:x2-y2 D:z2 P:z D:xz D:x2-y2 P:z D:yz P:x P:x -6.613 -6.613 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1.03 1 1 1 1 1 1 2 2 2 1 1 2 2 2 D:xz D:z2 D:xz D:z2 P:z S P:y P:y P:x P:z D:x2-y2 P:z P:x P:y -6.613 -6.613 -6.613 -6.613 -9.089 -24.020 -8.622 -8.622 -8.622 -9.089 -6.613 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.33 2.00 1.67 1.67 1.67 1.33 1.00 1.67 1.67 1.67 2 2 1 1 16 15 10 3 8 17 2 9 5 4 Tc Tc Tc Tc O O Cl Cl Cl O Tc Cl Cl Cl -2.236 0.00 93 A 24.75 21.82 8.70 8.39 7.70 7.01 5.69 4.97 3.32 1.87 1.59 1.54 1.21 1.08 1 1 2 2 2 1 2 1 2 2 2 2 1 2 D:xy D:x2-y2 P:y P:y P:x D:yz P:x D:xz P:z P:x P:y P:y D:z2 P:z -6.613 -6.613 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 1.00 1.00 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1 1 4 7 5 1 6 1 6 4 5 6 1 7 Tc Tc Cl Cl Cl Tc Cl Tc Cl Cl Cl Cl Tc Cl -0.801 0.00 94 A 18.06 14.38 12.12 8.68 7.01 3.45 2.96 2.44 2.41 2.32 1.77 1.72 1.55 1.45 1.36 1.24 1.23 1.21 1.20 1.18 1.04 1 1 1 1 1 1 2 1 1 2 2 2 2 2 1 2 2 2 2 1 2 D:xz D:z2 P:z D:xz D:z2 P:x S S S P:x P:y P:y P:x P:z D:x2-y2 P:y P:y S S P:z 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-1.15 -1.14 -1.03 3 2 3 2 1 1 1 1 2 2 2 2 2 2 3 3 3 3 2 S S S S S S S S S S S S P:z P:z S S S S P:x 0.762 -5.052 0.762 -5.052 -6.493 -6.493 -6.493 -6.493 2.471 2.471 2.471 2.471 -1.119 -1.119 5.298 5.298 5.298 5.298 -1.119 0.00 2.00 0.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 1 2 2 11 14 12 13 11 14 12 13 1 2 5 7 6 4 1 Tc Tc Tc Tc H H H H H H H H Tc Tc Cl Cl Cl Cl Tc 0.961 0.00 97 A 23.03 20.43 14.35 11.77 11.19 10.15 9.46 8.50 -4.47 -4.44 3.91 3.73 3.33 3.15 -2.91 -2.61 -2.52 -2.26 -1.68 -1.68 -1.33 -1.19 -1.14 -1.09 -1.06 -1.02 3 3 2 2 1 1 1 1 2 2 2 2 2 2 3 3 3 3 2 2 3 2 3 2 4 3 S S S S S S S S P:z P:z S S S S S S S S P:x P:x S P:z S P:z S S 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 -1.119 -1.119 2.471 2.471 2.471 2.471 5.298 5.298 5.298 5.298 -1.119 -1.119 5.298 9.585 5.298 9.585 11.077 5.298 0.00 0.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 2 1 13 14 12 11 1 2 13 14 12 11 10 9 4 6 2 1 8 16 5 17 2 3 Tc Tc Tc Tc H H H H Tc Tc H H H H Cl Cl Cl Cl Tc Tc Cl O Cl O Tc Cl -23.939 1.00 43 A 94.61 1.25 1.12 1.03 1 1 1 1 S D:xz D:xz D:z2 -24.020 -6.613 -6.613 -6.613 2.00 1.00 1.00 1.00 15 1 2 1 O Tc Tc Tc -19.383 1.00 44 A 28.36 26.78 20.15 19.05 1.49 2 2 2 2 2 S S S S S -20.730 -20.730 -20.730 -20.730 -5.052 2.00 2.00 2.00 2.00 2.00 5 7 6 4 1 Cl Cl Cl Cl Tc -19.317 1.00 45 A 29.31 27.46 19.46 18.34 2 2 2 2 S S S S -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 8 3 9 10 Cl Cl Cl Cl -19.069 1.00 46 A 51.04 45.01 1.02 2 2 1 S S D:x2-y2 -20.730 -20.730 -6.613 2.00 2.00 1.00 5 7 1 Cl Cl Tc -19.018 1.00 47 A 34.94 34.81 17.03 7.06 3.12 1.14 2 2 2 2 2 2 S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 3 8 6 7 5 4 Cl Cl Cl Cl Cl Cl -19.009 1.00 48 A 27.03 16.71 15.23 14.84 14.36 9.02 1.51 2 2 2 2 2 2 2 S S S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 2.00 2.00 6 8 7 4 5 3 10 Cl Cl Cl Cl Cl Cl Cl -18.996 1.00 49 A 59.22 32.61 2.41 2.31 1.38 2 2 2 2 2 S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 4 6 3 7 9 Cl Cl Cl Cl Cl -18.953 1.00 50 A 43.38 21.69 15.88 15.16 2.23 2 2 2 2 2 S S S S S -20.730 -20.730 -20.730 -20.730 -20.730 2.00 2.00 2.00 2.00 2.00 9 3 8 10 4 Cl Cl Cl Cl Cl -18.932 1.00 51 A 62.52 33.17 1.68 2 2 2 S S S -20.730 -20.730 -20.730 2.00 2.00 2.00 10 9 3 Cl Cl Cl -14.075 1.00 52 A 43.66 12.75 12.15 12.15 7.63 2.23 2.23 1.40 1 1 1 1 1 2 2 1 P:x P:z S S P:y S S P:x -9.089 -9.089 -6.493 -6.493 -9.089 2.471 2.471 -9.089 1.33 1.33 1.00 1.00 1.33 0.00 0.00 1.33 17 17 11 14 17 11 14 16 O O H H O H H O -14.066 1.00 53 A 44.03 12.79 12.16 12.16 7.49 2.24 2.24 1.41 1 1 1 1 1 2 2 1 P:x P:z S S P:y S S P:x -9.089 -9.089 -6.493 -6.493 -9.089 2.471 2.471 -9.089 1.33 1.33 1.00 1.00 1.33 0.00 0.00 1.33 16 16 12 13 16 12 13 17 O O H H O H H O -12.339 1.00 54 A 34.38 10.52 7.12 6.42 5.49 4.88 4.86 3.91 3.88 3.46 3.03 2.69 -1.17 -1.02 1 1 1 1 1 1 1 1 1 1 1 1 2 2 P:z P:x D:xz D:z2 D:xz D:z2 P:z P:z P:x P:y P:x P:y S S -9.089 -9.089 -6.613 -6.613 -6.613 -6.613 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -5.052 -5.052 1.33 1.33 1.00 1.00 1.00 1.00 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 15 15 1 1 2 2 17 16 17 17 16 16 2 1 O O Tc Tc Tc Tc O O O O O O Tc Tc -11.260 1.00 55 A 20.88 20.01 10.41 9.52 5.94 4.84 3.49 3.36 1.61 1.59 1.56 1.54 1.15 1.12 1.08 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:x P:x P:z P:z S S S S S S D:yz P:y D:z2 -9.089 -9.089 -9.089 -9.089 -9.089 -9.089 -24.020 -24.020 -6.493 -6.493 -6.493 -6.493 -6.613 -9.089 -6.613 1.33 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.00 1.00 1.00 1.00 1.00 1.33 1.00 16 17 16 17 16 17 16 17 12 13 11 14 1 15 2 O O O O O O O O H H H H Tc O Tc -10.820 1.00 56 A 21.94 21.92 15.95 5.80 5.11 3.80 3.78 1.67 1.66 1.59 1.54 1.51 1.46 1.13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 P:y P:y P:z P:x P:x S S P:x D:xz S S S S D:yz -9.089 -9.089 -9.089 -9.089 -9.089 -24.020 -24.020 -9.089 -6.613 -6.493 -6.493 -6.493 -6.493 -6.613 1.33 1.33 1.33 1.33 1.33 2.00 2.00 1.33 1.00 1.00 1.00 1.00 1.00 1.00 16 17 15 16 17 16 17 15 1 13 14 12 11 1 O O O O O O O O Tc H H H H Tc -10.100 1.00 57 A 48.97 13.10 7.26 7.24 4.23 3.97 2.18 1.53 1.42 1.24 1 1 1 1 1 1 1 2 1 2 P:y D:yz P:z D:yz P:z D:xy D:xy P:z P:x P:z -9.089 -6.613 -9.089 -6.613 -9.089 -6.613 -6.613 -8.622 -9.089 -8.622 1.33 1.00 1.33 1.00 1.33 1.00 1.00 1.67 1.33 1.67 15 1 17 2 16 1 2 7 17 3 O Tc O Tc O Tc Tc Cl O Cl -10.019 1.00 58 A 51.36 10.46 9.75 5.53 4.81 3.21 2.59 1.68 1.68 1.51 1.37 1.01 1 1 1 1 1 1 1 2 1 2 2 2 P:x D:z2 P:z D:z2 D:xz D:x2-y2 D:xz P:z D:x2-y2 P:z P:z P:z -9.089 -6.613 -9.089 -6.613 -6.613 -6.613 -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 1.33 1.00 1.33 1.00 1.00 1.00 1.00 1.67 1.00 1.67 1.67 1.67 15 1 15 2 1 1 2 6 2 5 9 8 O Tc O Tc Tc Tc Tc Cl Tc Cl Cl Cl -9.440 1.00 59 A 13.46 12.25 11.15 6.84 5.36 5.34 5.07 4.97 3.54 2.88 2.82 1.95 1.92 1.82 1.71 1.60 1.60 1.31 1.01 1 2 2 2 1 2 2 1 2 2 1 2 2 2 3 1 1 1 1 P:z P:y P:x P:y P:z S P:x P:y P:z P:x D:xz P:y P:z P:y S D:z2 P:y P:y P:x -9.089 -8.622 -8.622 -8.622 -9.089 -5.052 -8.622 -9.089 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 0.762 -6.613 -9.089 -9.089 -9.089 1.33 1.67 1.67 1.67 1.33 2.00 1.67 1.33 1.67 1.67 1.00 1.67 1.67 1.67 0.00 1.00 1.33 1.33 1.33 17 7 5 4 16 1 6 17 5 7 1 5 6 6 1 1 15 16 17 O Cl Cl Cl O Tc Cl O Cl Cl Tc Cl Cl Cl Tc Tc O O O -9.364 1.00 60 A 29.15 13.69 9.49 6.15 5.35 4.78 4.15 3.88 2.24 2.13 1.78 1.14 1.14 1.12 1 1 1 2 1 1 2 2 2 1 2 2 1 1 P:z P:y P:y P:y P:z P:y P:x P:z P:x P:x S P:y S D:yz -9.089 -9.089 -9.089 -8.622 -9.089 -9.089 -8.622 -8.622 -8.622 -9.089 -5.052 -8.622 -24.020 -6.613 1.33 1.33 1.33 1.67 1.33 1.33 1.67 1.67 1.67 1.33 2.00 1.67 2.00 1.00 16 16 15 3 17 17 8 8 3 16 2 10 16 1 O O O Cl O O Cl Cl Cl O Tc Cl O Tc -9.336 1.00 61 A 16.38 14.51 12.23 11.44 10.24 7.37 4.63 4.32 3.43 2.36 2.14 1.96 1.44 1.21 1.03 1 1 2 2 2 2 1 2 1 2 2 2 2 2 2 D:xy D:x2-y2 P:y P:y P:x P:x D:yz P:z D:xz P:x P:y P:y P:z P:x P:z -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1 1 7 4 5 6 1 6 1 4 5 6 7 7 5 Tc Tc Cl Cl Cl Cl Tc Cl Tc Cl Cl Cl Cl Cl Cl -9.233 1.00 62 A 14.56 6.74 5.79 5.75 5.51 5.45 4.65 4.54 3.62 3.08 2.95 2.78 2.66 2.66 2.30 2.16 1.91 1.87 1.83 1.74 1.65 1.35 1.18 1.16 1.05 1 2 2 1 2 2 1 2 1 2 2 1 2 2 1 1 2 2 2 2 1 2 2 1 2 P:z P:y P:x P:y P:y P:y D:xz P:x D:xz S P:x P:y P:z P:z D:z2 D:z2 P:y P:x P:x P:x P:z P:y P:y P:x P:z -9.089 -8.622 -8.622 -9.089 -8.622 -8.622 -6.613 -8.622 -6.613 -5.052 -8.622 -9.089 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -9.089 -8.622 1.33 1.67 1.67 1.33 1.67 1.67 1.00 1.67 1.00 2.00 1.67 1.33 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.33 1.67 17 10 8 17 3 4 2 9 1 2 6 15 6 9 2 1 7 5 10 4 15 8 9 17 7 O Cl Cl O Cl Cl Tc Cl Tc Tc Cl O Cl Cl Tc Tc Cl Cl Cl Cl O Cl Cl O Cl -9.061 1.00 63 A 14.14 13.01 12.89 12.36 11.83 8.07 4.83 4.20 2.85 2.69 2.42 2.17 1.57 1.26 1.20 1 2 1 2 2 2 2 1 1 2 2 2 2 2 2 D:xy P:y D:x2-y2 P:y P:x P:x P:z D:yz D:xz P:x P:y P:y P:z P:z P:x -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.67 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 2 3 2 10 8 9 9 2 2 10 8 9 3 8 3 Tc Cl Tc Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl -8.910 1.00 64 A 12.78 9.49 9.38 8.42 5.16 4.97 4.92 3.83 3.58 2.50 2.24 2.08 1.91 1.89 1.67 1.64 1.56 1.38 1.35 1.33 1.32 1.23 1.20 1.19 1 1 1 2 2 2 2 2 2 2 1 1 2 2 1 1 2 1 2 1 2 2 1 2 P:z P:z P:z P:y P:x P:x P:y P:y P:z P:z D:xz P:y P:x P:x P:x D:z2 P:z P:x P:y P:x P:y P:y P:y P:x -9.089 -9.089 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -9.089 -8.622 -8.622 -9.089 -6.613 -8.622 -9.089 -8.622 -9.089 -8.622 -8.622 -9.089 -8.622 1.33 1.33 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.33 1.67 1.67 1.33 1.00 1.67 1.33 1.67 1.33 1.67 1.67 1.33 1.67 16 15 17 10 9 8 3 4 9 3 2 16 6 10 16 2 6 15 7 17 9 8 17 5 O O O Cl Cl Cl Cl Cl Cl Cl Tc O Cl Cl O Tc Cl O Cl O Cl Cl O Cl -8.773 1.00 65 A 17.41 14.37 11.61 11.60 9.95 8.89 4.81 3.40 3.25 2.74 2.30 2.14 2.00 1.62 1.03 1 1 2 2 2 2 1 2 1 2 2 2 2 2 1 D:x2-y2 D:xy P:y P:y P:x P:x D:yz P:z D:xz P:z P:x P:x P:y P:y D:z2 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1 1 6 5 4 7 1 7 1 4 5 6 7 4 1 Tc Tc Cl Cl Cl Cl Tc Cl Tc Cl Cl Cl Cl Cl Tc -8.256 1.00 66 A 15.70 15.30 12.14 11.79 9.71 8.33 4.17 3.30 2.86 2.82 2.61 2.56 2.11 1.98 2 2 2 2 1 1 2 2 2 2 2 1 2 1 P:y P:y P:x P:x D:x2-y2 D:xy P:z P:z P:y P:x P:y D:yz P:x D:xz -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.00 8 9 3 10 2 2 3 10 3 8 10 2 9 2 Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Tc Cl Tc -8.056 1.00 67 A 18.46 18.43 11.34 10.91 10.21 5.87 4.43 4.10 2.88 2.28 1.28 2 2 2 2 2 2 2 1 2 1 1 P:y P:y P:y P:y P:x P:x P:z D:z2 P:x D:xz D:x2-y2 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -1.119 -6.613 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 0.00 1.00 1.00 4 7 5 6 6 5 5 1 1 1 1 Cl Cl Cl Cl Cl Cl Cl Tc Tc Tc Tc -7.924 1.00 68 A 19.54 19.32 12.15 11.39 10.90 7.50 3.92 2.56 2.21 1.51 1.24 2 2 2 2 2 2 2 2 1 2 1 P:y P:y P:y P:y P:x P:x P:z P:x D:z2 P:z D:xz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -1.119 -6.613 -8.622 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 0.00 1.00 1.67 1.00 10 3 8 9 9 8 8 2 2 9 2 Cl Cl Cl Cl Cl Cl Cl Tc Tc Cl Tc -7.889 1.00 69 A 17.56 15.88 9.86 9.01 7.05 6.97 5.05 4.50 3.91 3.04 2.93 2.89 2.28 2.26 2 2 2 2 2 2 2 1 2 1 1 2 2 2 P:x P:x P:y P:y P:x P:x P:z P:y P:z D:yz P:z P:y P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -6.613 -9.089 -1.119 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.00 1.33 0.00 1.67 1.67 6 5 4 7 7 4 4 17 7 1 17 1 5 6 Cl Cl Cl Cl Cl Cl Cl O Cl Tc O Tc Cl Cl -7.799 1.00 70 A 17.44 17.42 11.31 10.88 8.59 6.91 4.50 3.98 3.51 3.15 2.65 2.16 2.08 1.44 2 2 2 2 2 2 2 2 2 1 2 2 1 1 P:x P:x P:y P:y P:x P:x P:z P:z P:z P:y P:y P:z P:z D:yz -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -1.119 -8.622 -9.089 -6.613 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 0.00 1.67 1.33 1.00 8 9 10 3 10 3 3 10 9 16 2 8 16 2 Cl Cl Cl Cl Cl Cl Cl Cl Cl O Tc Cl O Tc -7.359 1.00 71 A 16.03 12.69 7.26 6.82 5.98 5.56 5.41 4.83 4.15 3.03 2.82 2.58 2.40 1.87 1.72 1.53 1.51 1.47 1.38 1.28 1.20 1.05 2 2 2 2 1 2 1 2 2 1 1 2 2 1 1 2 2 2 2 2 2 2 P:z P:z P:x P:z D:z2 P:z D:z2 P:x P:z D:xz D:xz P:z P:x D:x2-y2 D:x2-y2 P:x P:z P:x P:y P:z P:y P:y -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.00 1.00 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 9 5 8 1 5 2 8 3 1 2 7 7 1 2 3 10 9 4 4 5 6 Cl Cl Cl Cl Tc Cl Tc Cl Cl Tc Tc Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl -7.278 1.00 72 A 15.34 13.31 12.46 10.13 8.54 5.12 4.46 3.25 2.81 2.63 2.51 2.28 2.24 2.11 2.03 1.39 1.23 1.17 1.12 1.10 2 2 2 2 2 2 2 2 2 1 2 2 2 2 1 2 2 2 2 1 P:z P:z P:z P:z P:z P:x P:x P:x P:z P:z P:x P:z P:z P:z P:z P:x P:x P:y P:z P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -1.119 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -1.119 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 0.00 1.67 1.67 1.33 1.67 1.67 1.67 0.00 1.33 4 5 8 3 6 4 3 6 7 16 7 1 9 10 17 8 9 7 2 16 Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Tc Cl Cl O Cl Cl Cl Tc O -7.266 1.00 73 A 17.86 16.70 8.06 7.22 5.45 5.03 5.00 4.65 3.67 3.13 2.89 2.41 2.29 2.08 1.81 1.68 1.51 1.32 1.03 2 2 1 1 2 2 2 2 2 2 2 1 1 1 2 1 2 1 2 P:z P:z D:yz D:yz P:x P:z P:z P:z P:x P:x P:z D:xy P:y D:xy P:x P:z P:x P:y P:y -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -9.089 -6.613 -8.622 -9.089 -8.622 -9.089 -8.622 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1.33 1.00 1.67 1.33 1.67 1.33 1.67 7 10 1 2 10 4 9 3 4 7 5 1 17 2 9 17 5 16 4 Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Cl Tc O Tc Cl O Cl O Cl -6.997 1.00 74 A 16.14 11.80 9.99 7.91 6.74 6.71 5.80 4.78 4.27 3.20 2.84 2.83 2.63 2.26 2.22 1.81 1.77 1.63 1.32 1.13 2 2 2 2 2 2 2 2 2 2 1 2 2 1 2 2 2 2 2 2 P:z P:z P:z P:z P:z P:z P:z P:z P:x P:x P:z P:x P:z P:z P:x P:z P:x P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -1.119 -9.089 -8.622 -1.119 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 0.00 1.33 1.67 0.00 1.67 1.67 1.67 1.67 8 5 3 10 7 9 4 6 3 9 16 7 2 17 6 1 10 8 4 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Tc O Cl Tc Cl Cl Cl Cl -6.851 1.00 75 A 25.30 18.69 10.95 6.08 6.06 5.49 5.14 3.94 3.93 3.58 2.21 1.84 1.09 1.08 2 2 2 2 1 2 2 2 2 2 2 1 2 2 P:z P:z P:x P:z P:x P:z P:z P:x P:x P:x P:x P:z P:x P:x -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 5 8 7 3 15 7 9 8 3 4 5 15 9 6 Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl O Cl Cl -6.798 1.00 76 A 12.98 12.77 12.23 11.35 10.80 6.47 5.04 4.45 4.25 4.08 3.02 2.89 2.09 1.75 2 2 2 2 2 1 2 2 2 2 2 2 2 2 P:z P:y P:y P:z P:z P:y P:z P:x P:y P:z P:y P:x P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 3 6 5 6 7 15 10 3 7 9 4 7 5 10 Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl -6.782 1.00 77 A 24.14 17.48 15.39 13.69 8.03 7.35 5.77 4.18 1.08 2 2 2 2 2 2 2 2 2 P:z P:x P:z P:x P:x P:y P:x P:y P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 6 4 5 4 5 7 6 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.758 1.00 78 A 19.10 16.61 16.25 9.14 8.08 6.96 5.60 5.18 3.52 1.76 1.63 1.44 1.01 2 2 2 2 2 2 2 2 2 2 2 2 2 P:x P:z P:x P:y P:y P:y P:z P:y P:x P:z P:z P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 7 6 4 5 4 6 8 7 3 3 5 6 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.745 1.00 79 A 25.01 8.50 8.12 7.62 6.28 5.86 5.28 4.87 4.84 3.77 2.51 2.40 1.86 1.85 1.72 1.52 1.51 1.32 2 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 P:z P:y P:y P:z P:x P:z P:z P:z P:y P:y P:z P:y P:z P:x P:x P:y P:x P:y -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 4 6 5 9 4 5 6 3 7 15 8 4 10 9 10 8 8 9 Cl Cl Cl Cl Cl Cl Cl Cl Cl O Cl Cl Cl Cl Cl Cl Cl Cl -6.711 1.00 80 A 33.48 16.06 14.25 9.12 7.45 3.27 3.16 2.48 2.20 1.64 1.07 2 2 2 2 2 2 2 2 2 2 1 P:z P:z P:x P:z P:z P:z P:x P:x P:y P:z P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -9.089 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.33 10 9 9 3 8 6 8 10 8 5 15 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl O -6.694 1.00 81 A 21.51 16.77 12.43 10.67 10.06 7.84 6.61 4.84 3.15 1.45 2 2 2 2 2 2 2 2 2 2 P:x P:x P:y P:x P:y P:z P:z P:x P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 10 3 8 8 9 9 3 9 8 6 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.676 1.00 82 A 21.32 21.13 13.22 13.13 11.86 7.69 5.64 1.14 2 2 2 2 2 2 2 2 P:y P:y P:y P:y P:x P:x P:z P:z -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 9 8 10 3 3 10 10 3 Cl Cl Cl Cl Cl Cl Cl Cl -6.261 1.00 83 A 22.64 19.19 17.53 14.88 5.12 3.99 3.94 3.93 3.44 2.47 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:z P:z P:y P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 6 5 4 7 4 7 7 4 6 5 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -6.148 1.00 84 A 22.89 18.89 17.89 14.62 5.26 3.97 3.96 3.89 3.48 2.41 2 2 2 2 2 2 2 2 2 2 P:y P:y P:x P:x P:z P:y P:z P:y P:x P:x -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 9 8 10 3 10 10 3 3 9 8 Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl -5.389 1.00 85 A 24.20 20.72 9.42 7.93 7.15 6.33 6.20 5.15 2.15 1.92 1.85 1.43 1.29 1.24 1.12 1 1 2 2 2 2 1 1 2 2 2 2 2 2 1 D:x2-y2 D:xy P:y P:y P:x P:x D:yz D:xz P:z P:y P:z P:y P:x P:x D:z2 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.67 1.00 1 1 6 5 4 7 1 1 4 4 7 7 5 6 1 Tc Tc Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl Cl Tc -5.155 1.00 86 A 23.29 12.95 7.83 7.64 6.82 5.33 4.28 4.26 3.59 3.56 3.44 2.60 2.54 2.48 1.44 1.18 1.14 1 1 1 1 2 2 1 2 2 2 2 2 1 1 2 2 1 D:z2 D:xz D:z2 D:x2-y2 P:z P:x D:xz P:z P:z P:z P:z P:x D:x2-y2 P:x P:z P:x D:yz -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -9.089 -8.622 -8.622 -6.613 1.00 1.00 1.00 1.00 1.67 1.67 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.33 1.67 1.67 1.00 1 1 2 1 5 6 2 8 6 9 4 9 2 15 7 7 1 Tc Tc Tc Tc Cl Cl Tc Cl Cl Cl Cl Cl Tc O Cl Cl Tc -5.136 1.00 87 A 34.47 11.55 10.04 6.86 5.01 3.39 3.31 3.25 3.01 2.64 2.14 2.08 1.58 1.26 1.19 1.17 1.03 1 1 1 2 2 1 2 1 2 2 2 2 2 2 2 2 2 D:yz D:yz D:xy P:z P:z D:xy P:z P:y P:z P:z P:x P:x P:z P:x P:y P:y P:x -6.613 -6.613 -6.613 -8.622 -8.622 -6.613 -8.622 -9.089 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.67 1.67 1.00 1.67 1.33 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1.67 1 2 1 4 10 2 7 15 3 5 7 6 6 3 4 7 10 Tc Tc Tc Cl Cl Tc Cl O Cl Cl Cl Cl Cl Cl Cl Cl Cl -4.055 0.00 88 A 31.97 27.93 8.15 6.95 5.61 4.92 4.23 3.87 1.57 -1.33 1.25 -1.20 1.15 1.12 1 1 1 1 2 2 2 2 1 2 2 2 2 2 D:x2-y2 D:xy D:yz D:xz P:y P:y P:x P:x D:z2 D:x2-y2 P:z D:xy P:z P:y -6.613 -6.613 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 3.846 -8.622 3.846 -8.622 -8.622 1.00 1.00 1.00 1.00 1.67 1.67 1.67 1.67 1.00 0.00 1.67 0.00 1.67 1.67 2 2 2 2 9 8 10 3 2 2 10 2 3 10 Tc Tc Tc Tc Cl Cl Cl Cl Tc Tc Cl Tc Cl Cl -3.418 0.00 89 A 28.29 16.29 15.88 9.82 6.94 4.57 3.61 2.33 2.20 2.04 1.97 -1.13 1 1 1 1 1 1 1 1 2 2 1 2 D:z2 D:xz P:x D:x2-y2 D:z2 P:z D:xz D:x2-y2 P:z P:x D:yz P:x -6.613 -6.613 -9.089 -6.613 -6.613 -9.089 -6.613 -6.613 -8.622 -8.622 -6.613 9.585 1.00 1.00 1.33 1.00 1.00 1.33 1.00 1.00 1.67 1.67 1.00 0.00 2 2 15 2 1 15 1 1 8 9 2 15 Tc Tc O Tc Tc O Tc Tc Cl Cl Tc O -3.377 0.00 90 A 42.64 20.31 12.14 9.94 2.77 2.10 1.83 -1.47 -1.44 1.12 1.10 1 1 1 1 1 2 1 2 2 2 2 D:yz P:y D:xy D:yz D:xy P:z D:z2 P:y D:yz P:z P:x -6.613 -9.089 -6.613 -6.613 -6.613 -8.622 -6.613 9.585 3.846 -8.622 -8.622 1.00 1.33 1.00 1.00 1.00 1.67 1.00 0.00 0.00 1.67 1.67 2 15 2 1 1 10 2 15 2 8 9 Tc O Tc Tc Tc Cl Tc O Tc Cl Cl -2.707 0.00 91 A 22.18 19.13 9.43 9.08 9.06 6.60 6.32 5.31 3.97 2.03 1.85 1.80 1.15 1 1 2 2 2 2 1 1 2 2 2 2 2 D:xy D:x2-y2 P:y P:y P:x P:x D:yz D:xz P:z P:x P:y P:y P:z -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -6.613 -8.622 -8.622 -8.622 -8.622 -8.622 1.00 1.00 1.67 1.67 1.67 1.67 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1 1 4 7 5 6 1 1 6 4 5 6 7 Tc Tc Cl Cl Cl Cl Tc Tc Cl Cl Cl Cl Cl -2.590 0.00 92 A 21.05 17.75 13.31 10.41 3.57 3.16 2.63 2.41 2.28 2.12 2.00 1.40 1.24 1.03 1 1 1 1 1 1 2 2 2 1 1 2 2 2 D:xz D:z2 D:xz D:z2 P:z S P:y P:y P:x P:z D:x2-y2 P:z P:x P:y -6.613 -6.613 -6.613 -6.613 -9.089 -24.020 -8.622 -8.622 -8.622 -9.089 -6.613 -8.622 -8.622 -8.622 1.00 1.00 1.00 1.00 1.33 2.00 1.67 1.67 1.67 1.33 1.00 1.67 1.67 1.67 1 1 2 2 17 15 4 7 5 16 1 6 8 10 Tc Tc Tc Tc O O Cl Cl Cl O Tc Cl Cl Cl -2.236 0.00 93 A 24.68 21.93 8.71 8.40 7.71 6.95 5.70 4.99 3.32 1.87 1.58 1.53 1.22 1.07 1 1 2 2 2 1 2 1 2 2 2 2 1 2 D:xy D:x2-y2 P:y P:y P:x D:yz P:x D:xz P:z P:x P:y P:y D:z2 P:z -6.613 -6.613 -8.622 -8.622 -8.622 -6.613 -8.622 -6.613 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 1.00 1.00 1.67 1.67 1.67 1.00 1.67 1.00 1.67 1.67 1.67 1.67 1.00 1.67 2 2 10 3 8 2 9 2 9 10 8 9 2 3 Tc Tc Cl Cl Cl Tc Cl Tc Cl Cl Cl Cl Tc Cl -0.801 0.00 94 A 18.02 14.42 12.12 8.70 6.99 3.45 2.95 2.44 2.40 2.32 1.77 1.72 1.55 1.45 1.36 1.24 1.22 1.21 1.20 1.17 1.04 1 1 1 1 1 1 2 1 1 2 2 2 2 2 1 2 2 2 2 1 2 D:xz D:z2 P:z D:xz D:z2 P:x S S S P:x P:y P:y P:x P:z D:x2-y2 P:y P:y S S P:z P:z -6.613 -6.613 -9.089 -6.613 -6.613 -9.089 -5.052 -6.493 -6.493 -8.622 -8.622 -8.622 -8.622 -8.622 -6.613 -8.622 -8.622 2.471 2.471 -9.089 -1.119 1.00 1.00 1.33 1.00 1.00 1.33 2.00 1.00 1.00 1.67 1.67 1.67 1.67 1.67 1.00 1.67 1.67 0.00 0.00 1.33 0.00 2 2 15 1 1 15 1 13 12 8 10 3 5 9 2 4 7 13 12 16 2 Tc Tc O Tc Tc O Tc H H Cl Cl Cl Cl Cl Tc Cl Cl H H O Tc -0.531 0.00 95 A 24.77 18.88 8.78 8.26 8.04 7.87 6.20 6.05 5.01 4.88 4.05 3.92 -1.70 -1.63 -1.55 -1.51 -1.45 -1.44 -1.42 -1.40 3 3 2 2 1 1 2 2 1 1 2 2 3 3 3 3 3 3 3 3 S S S S S S S S S S S S S S S S S S S S 0.762 0.762 -5.052 -5.052 -6.493 -6.493 2.471 2.471 -6.493 -6.493 2.471 2.471 5.298 5.298 5.298 5.298 5.298 5.298 5.298 5.298 0.00 0.00 2.00 2.00 1.00 1.00 0.00 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 1 2 14 11 14 11 13 12 13 12 3 7 8 5 9 10 6 4 Tc Tc Tc Tc H H H H H H H H Cl Cl Cl Cl Cl Cl Cl Cl -0.237 0.00 96 A 17.89 13.71 11.98 10.85 8.05 8.02 6.60 6.54 6.24 6.15 5.06 4.94 -2.76 -2.65 -1.34 -1.22 -1.15 -1.14 -1.03 3 2 3 2 1 1 1 1 2 2 2 2 2 2 3 3 3 3 2 S S S S S S S S S S S S P:z P:z S S S S P:x 0.762 -5.052 0.762 -5.052 -6.493 -6.493 -6.493 -6.493 2.471 2.471 2.471 2.471 -1.119 -1.119 5.298 5.298 5.298 5.298 -1.119 0.00 2.00 0.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 2 1 1 12 13 11 14 12 13 11 14 2 1 8 3 9 10 2 Tc Tc Tc Tc H H H H H H H H Tc Tc Cl Cl Cl Cl Tc 0.961 0.00 97 A 23.05 20.42 14.36 11.76 11.18 10.17 9.48 8.48 -4.48 -4.43 3.91 3.73 3.33 3.14 -2.90 -2.62 -2.53 -2.25 -1.70 -1.66 -1.32 -1.18 -1.15 -1.10 -1.06 -1.02 3 3 2 2 1 1 1 1 2 2 2 2 2 2 3 3 3 3 2 2 3 2 3 2 4 3 S S S S S S S S P:z P:z S S S S S S S S P:x P:x S P:z S P:z S S 0.762 0.762 -5.052 -5.052 -6.493 -6.493 -6.493 -6.493 -1.119 -1.119 2.471 2.471 2.471 2.471 5.298 5.298 5.298 5.298 -1.119 -1.119 5.298 9.585 5.298 9.585 11.077 5.298 0.00 0.00 2.00 2.00 1.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 2 1 2 14 13 11 12 2 1 14 13 11 12 4 6 10 9 1 2 5 17 8 16 1 7 Tc Tc Tc Tc H H H H Tc Tc H H H H Cl Cl Cl Cl Tc Tc Cl O Cl O Tc Cl